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6.25 Most frequent error messages found in MOLCAS

Due to the large number of systems where the MOLCAS package is executed and the large number of options included in each of the programs it is not possible to compile here all the possible sources of errors and error messages occurring in the calculations. The MOLCAS codes contain specific error message data basis where the source of the error and the possible solution is suggested. Unfortunately it is almost impossible to cover all the possibilities. Here the user will find a compendium of the more usual errors showing up in MOLCAS and the corresponding error messages.

Many of the error messages the user is going to obtain are specific for the operative system or architecture being used. The most serious ones are in most of cases related with compiler problems, operative system incompatibilities, etc. Therefore the meaning of this errors must be checked in the proper manuals or with the computer experts, and if they are characteristic only of MOLCAS, with MOLCAS authors. The most common, however, are simple mistakes related to lack of execution or reading permission of the shell scripts, MOLCAS executable modules, etc.

In the following the most usual errors found in MOLCAS are listed.

  • The shell is unable to find the command molcas. The message in this case is, for instance:



    molcas: not found

    The solution is to add into the PATH the location of molcas driver script.

  • If the MOLCAS environment is not properly installed the first message showing up in the default error file is:



    ***
    *** Error: Could not find molcas driver shell
    *** Currently MOLCAS=

    Typing a command molcas, you can check which molcas installation will be used. Check the value of the variable MOLCAS, and define it in order to point to the proper location of molcas installation.

  • Environment is not defined

    An attempt to run an executable without molcas driver scripts gives an error:

    Usage: molcas module_name input

  • A call for a program can find problems like the three following ones:



    Program NNNN is not defined

    An error means that requested module is missing or the package is not installed.

  • When the input file required for a MOLCAS program is not available, the program will not start at all and no output will be printed, except in the default error file where the following error message will appear:



    Input file specified for run subcommand not found : seward

  • All the codes communicate via file RUNFILE, if for a some reason the file is missing or corrupted, you will get an error



    *** Record not found in runfile

    The simple solution - restart seward to generate proper RUNFILE

  • All the codes need integral files generated by SEWARD in files ONEINT and ORDINT. Even the direct codes need the one-electron integrals stored in ONEINT. The most common problem is then that a program fails to read one of this files because SEWARD has not been executed or because the files are read in the wrong address. Some of the error messages found in those cases are listed here.

    In the SCF module, the first message will appear when the one-electron integral file is missing and the second when the two-electron integral file is missing:



    Two-electron integral file was not found!
    Try keyword DIRECT in SEWARD.

  • MOLCAS use dynamical allocation of memory for temporary arrays. An error message 'Insufficient memory' means that requested value is too small - you have to specify MOLCAS_MEM variable and restart your calculation.

  • if user ask to allocate (via MOLCAS_MEM) an amount of memory, which is large than possible on this computer, the following error message will be printed.



    MA error: MA_init: could not allocate 2097152152 bytes
    The initialization of the memory manager failed ( iRc= 1 ).

  • An improper input (e.g. the code expects to read more numbers, than user specified in input file) will terminate the code with errorcode 112.

  • Input/Output (I/O) problems are common, normally due to insufficient disk space to store the two-electron integral files or some of the intermediate files used by the programs. The error message would depend on the operative system used. An example for the SCF is shown below:



    *******************************************************************************
    *******************************************************************************
    *** ***
    *** ***
    *** Location: AixRd ***
    *** File: ORDINT ***
    *** ***
    *** ***
    *** Premature abort while reading buffer from disk: ***
    *** Condition: rc != LenBuf ***
    *** Actual : 0!= 262144 ***
    *** ***
    *** ***
    *******************************************************************************
    *******************************************************************************

    The error indicates that the file is corrupted, or there is a bug in the code.

  • Sometimes you might experience the following problem with GEO/HYPER run:



    Quaternion tested
    mat. size = 4x 1
    -0.500000000
    0.500000000
    -0.500000000
    0.000000000
    ###############################################################################
    ###############################################################################
    ### ###
    ### ###
    ### Location: CheckQuater ###
    ### ###
    ### ###
    ### ###
    ### Quaternion does not represent a rotation ###
    ### ###
    ### ###
    ###############################################################################
    ###############################################################################

    The error indicates that you need to rearrange the Cartesian coordinates (atoms) of one or another fragment.


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Next: 6.26 Tools for selection Up: 6. Program Based Tutorials Previous: 6.24 Writing MOLDEN input